1-[(3,4-dimethylphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one

• ChemBase编号: 563007
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(=O)N(Cc3cc(c(cc3)C)C)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H20N6O2/c1-13-3-4-15(9-14(13)2)10-23-7-8-24(12-18(23)26)19(27)16-5-6-17-20-21-22-25(17)11-16/h3-6,9,11H,7-8,10,12H2,1-2H3
• InChIKey: TYIYIXQGPUAESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7991087
• LogD (pH = 7.4): 1.7991087
• Log P: 1.7991087
• 摩尔折射率: 113.4488 cm^3
• 极化性: 37.21099 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3